ERROR: MEAM library error

DearAll,
**I have a trouble to use "**pair_style hybrid/overlay“. There are 3 elements in my simulation box: Fe N C. I use the potential as follows:
pair_style hybrid/overlay meam tersoff tersoff meam
pair_coeff * * meam 1 library.meam Fe C FeC.meam Fe NULL C # Fe-Fe, Fe-C
pair_coeff * * tersoff 1 SiC.tersoff NULL NULL C # C-C
pair_coeff * * tersoff 2 BNC.tersoff NULL N C # N-N N-C
pair_coeff * * meam 2 library.meam Fe N FeN.meam Fe N NULL # Fe-N

To use meam potential for Fe-N, I add parameters in library.meam as follows:
‘N’ ‘fcc’ 12. 7 14.006
5.96 2.75 4.0 4.0 4.0 5.00 4.88 1.80
1.0 0.05 1.00 0.0 1.0 0

But there is an ERROR: MEAM library error 2 (…/pair_meam.cpp:726), and the details are as follows:
pair_style hybrid/overlay meam tersoff tersoff meam
pair_coeff * * meam 1 library.meam Fe C FeC.meam Fe NULL C
pair_coeff * * tersoff 1 SiC.tersoff NULL NULL C
pair_coeff * * tersoff 2 BNC.tersoff NULL N C
pair_coeff * * meam 2 library.meam Fe N FeN.meam Fe N NULL
ERROR: MEAM library error 2 (…/pair_meam.cpp:726)

I don’t know how to resolve this problem. Could you please tell me how to do?

Thanks very much!
Best wishes!

FeN.meam (573 Bytes)

in.FeNC (2.08 KB)

log.lammps (1.81 KB)

library.meam (9.7 KB)

DearAll,
I have a trouble to use "pair_style hybrid/overlay“. There are 3 elements in
my simulation box: Fe N C. I use the potential as follows:
pair_style hybrid/overlay meam tersoff tersoff meam
pair_coeff * * meam 1 library.meam Fe C FeC.meam Fe NULL C #
Fe-Fe, Fe-C
pair_coeff * * tersoff 1 SiC.tersoff NULL NULL C
# C-C
pair_coeff * * tersoff 2 BNC.tersoff NULL N C
# N-N N-C
pair_coeff * * meam 2 library.meam Fe N FeN.meam Fe N NULL #
Fe-N

To use meam potential for Fe-N, I add parameters in library.meam as follows:
'N' 'fcc' 12. 7 14.006
5.96 2.75 4.0 4.0 4.0 5.00 4.88 1.80
1.0 0.05 1.00 0.0 1.0 0

But there is an ERROR: MEAM library error 2 (../pair_meam.cpp:726), and the
details are as follows:
pair_style hybrid/overlay meam tersoff tersoff meam
pair_coeff * * meam 1 library.meam Fe C FeC.meam Fe NULL C
pair_coeff * * tersoff 1 SiC.tersoff NULL NULL C
pair_coeff * * tersoff 2 BNC.tersoff NULL N C
pair_coeff * * meam 2 library.meam Fe N FeN.meam Fe N NULL
ERROR: MEAM library error 2 (../pair_meam.cpp:726)

I don't know how to resolve this problem. Could you please tell me how to
do?

there are multiple problems here:

1) the meam pair style doesn't support being used in a hybrid pair
style more than once.
2) you don't seem to understand the mapping of interactions: if your
input would work,
it would:
  a) compute Fe-Fe, Fe-C, C-C and all further permutations for Fe and
C with MEAM once
  b) compute all C-C interactions with tersoff once using the SiC
parameters in addition to that
  c) compute all N-N, C-C, N-C, and further triples of C and N with
tersoff using the BNC parameters
  d) compute all Fe-Fe, Fe-N, N-N and other multiples of Fe and N with
MEAM again

that means for pairwise all Fe-Fe interactions are computed twice, C-C
computed thrice and also plenty manybody terms multiple times and
inconsistently so.

in other words. this run would produce the simulation equivalent of a
large pile of bovine manure.

axel.